GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA-downPhtl_ZEisomer-NEW_ax
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330552
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H21N2O6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -1487.81158781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9168 21.0995 -6.4470 23.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4717 -220.2761 -209.2435 31.9432 4.2872 -0.9791

JOB |

Energies

Energy Value Units
SCF Done: -1487.81158781 Eh
Zero-point correction 0.417081 Eh
Thermal correction to Energy 0.444364 Eh
Thermal correction to Enthalpy 0.445308 Eh
Thermal correction to Gibbs Free Energy 0.356624 Eh
Sum of electronic and zero-point Energies -1487.394506 Eh
Sum of electronic and thermal Energies -1487.367224 Eh
Sum of electronic and thermal Enthalpies -1487.366279 Eh
Sum of electronic and thermal Free Energies -1487.454964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9168 21.0995 -6.4470 23.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4717 -220.2761 -209.2435 31.9431 4.2872 -0.9790

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